Compound information
- Natural Products
- ZC2793967
- Molecular Formula
- C26H32FN3O4
- Molecular Weight
- 469.237684724 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[[(1R)-1-benzyl-2-(4-fluoroanilino)-2-oxo-ethyl]carbamoyl]piperidine-1-carboxylate
- InChI
- InChI=1S/C26H32FN3O4/c1-26(2,3)34-25(33)30-15-13-19(14-16-30)23(31)29-22(17-18-7-5-4-6-8-18)24(32)28-21-11-9-20(27)10-12-21/h4-12,19,22H,13-17H2,1-3H3,(H,28,32)(H,29,31)/t22-/m1/s1
- InChI Key
- MWDLGJBNJYDCEK-JOCHJYFZSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)CC1
- Source
- ZINC000016033580
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 34 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 87.74 Å2 | LogP | 3.983 |
| LogS | -5.116 | LogD | 4.011 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.989 | Pgp substrate | 0.561 |
| HIA | 0.958 | F20 % | 0.989 |
| F30 % | 0.964 | Caco-2 | -5.199 |
| MDCK | -5.016 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.322 | PPB | 81.015 |
| VD | 0.409 | Fu | 2.322 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.489 |
| CYP2A6 substrate | 0.472 | CYP2B6 substrate | 0.478 |
| CYP2C19 inhibitor | 0.877 | CYP2C19 substrate | 0.751 |
| CYP2C8 substrate | 0.747 | CYP2C9 inhibitor | 0.492 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.328 |
| CYP2D6 substrate | 0.759 | CYP2E1 substrate | 0.653 |
| CYP3A4 inhibitor | 0.782 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.186 | CL | 2.957 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.037 | Hepatotoxicity | 0.526 |
| Mutagenicity | 0.246 | Rat Oral Acute Toxicity | 0.255 |
| FDAMDD | 0.456 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.088 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.013 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.244 | IGC50 | 3.585 |
| LC50FM | -0.861 | LC50DM | 3.91 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.414 | NR-AR-LBD | 0.229 |
| NR-AhR | 0.17 | NR-Aromatase | 0.078 |
| NR-ER | 0.386 | NR-ER-LBD | 0.47 |
| NR-PPAR-gamma | 0.31 | SR-ARE | 0.754 |
| SR-ATAD5 | 0.308 | SR-HSE | 0.143 |
| SR-MMP | 0.546 | SR-p53 | 0.157 |
Similar covalent drugs
No similar covalent drugs found for this compound.